(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide

C32H33F2N3O6 — CID 142194932

About (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide (PubChem CID 142194932) has the molecular formula C32H33F2N3O6 and a molecular weight of 593.63 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide
• PubChem CID: 142194932
• Molecular Formula: C32H33F2N3O6
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.23
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide
• SMILES: C=C1[C@@H](C(=O)NCc2cccc(OC)c2)N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC1(F)F
• InChI: InChI=1S/C32H33F2N3O6/c1-19-24(13-8-14-26(19)38)29(40)36-25(16-21-9-5-4-6-10-21)28(39)31(42)37-18-32(33,34)20(2)27(37)30(41)35-17-22-11-7-12-23(15-22)43-3/h4-15,25,27-28,38-39H,2,16-18H2,1,3H3,(H,35,41)(H,36,40)/t25?,27-,28-/m0/s1
• InChIKey: UBSIDACLMTXHDF-UXXOXOCRSA-N
• XLogP: 3.13
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide (CID 142194932) is (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide is C=C1[C@@H](C(=O)NCc2cccc(OC)c2)N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC1(F)F.

What is the InChIKey of (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide?

The InChIKey is UBSIDACLMTXHDF-UXXOXOCRSA-N. The full InChI is InChI=1S/C32H33F2N3O6/c1-19-24(13-8-14-26(19)38)29(40)36-25(16-21-9-5-4-6-10-21)28(39)31(42)37-18-32(33,34)20(2)27(37)30(41)35-17-22-11-7-12-23(15-22)43-3/h4-15,25,27-28,38-39H,2,16-18H2,1,3H3,(H,35,41)(H,36,40)/t25?,27-,28-/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide?

(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide has a molecular weight of 593.63 g/mol, XLogP of 3.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 142194932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).